2-[(2S)-4-(2-ethoxy-8-fluoro-7-naphthalen-1-ylpyrido[4,3-d]pyrimidin-4-yl)piperazin-2-yl]acetonitrile

C25H23FN6O — CID 154643843

IUPAC2-[(2S)-4-(2-ethoxy-8-fluoro-7-naphthalen-1-ylpyrido[4,3-d]pyrimidin-4-yl)piperazin-2-yl]acetonitrile
SMILESCCOc1nc(N2CCN[C@@H](CC#N)C2)c2cnc(-c3cccc4ccccc34)c(F)c2n1
InChIInChI=1S/C25H23FN6O/c1-2-33-25-30-23-20(24(31-25)32-13-12-28-17(15-32)10-11-27)14-29-22(21(23)26)19-9-5-7-16-6-3-4-8-18(16)19/h3-9,14,17,28H,2,10,12-13,15H2,1H3/t17-/m0/s1
InChIKeyYVGMPGPZOVMDIQ-KRWDZBQOSA-N
MW442.50 g/mol
LogP4.07
Rot. Bonds5

About 2-[(2S)-4-(2-ethoxy-8-fluoro-7-naphthalen-1-ylpyrido[4,3-d]pyrimidin-4-yl)piperazin-2-yl]acetonitrile

2-[(2S)-4-(2-ethoxy-8-fluoro-7-naphthalen-1-ylpyrido[4,3-d]pyrimidin-4-yl)piperazin-2-yl]acetonitrile (PubChem CID 154643843) has the molecular formula C25H23FN6O and a molecular weight of 442.50 g/mol. Its IUPAC name is 2-[(2S)-4-(2-ethoxy-8-fluoro-7-naphthalen-1-ylpyrido[4,3-d]pyrimidin-4-yl)piperazin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[(2S)-4-(2-ethoxy-8-fluoro-7-naphthalen-1-ylpyrido[4,3-d]pyrimidin-4-yl)piperazin-2-yl]acetonitrile
PubChem CID154643843
Molecular FormulaC25H23FN6O
Molecular Weight442.50 g/mol
Exact Mass442.19
IUPAC Name2-[(2S)-4-(2-ethoxy-8-fluoro-7-naphthalen-1-ylpyrido[4,3-d]pyrimidin-4-yl)piperazin-2-yl]acetonitrile
SMILESCCOc1nc(N2CCN[C@@H](CC#N)C2)c2cnc(-c3cccc4ccccc34)c(F)c2n1
InChIInChI=1S/C25H23FN6O/c1-2-33-25-30-23-20(24(31-25)32-13-12-28-17(15-32)10-11-27)14-29-22(21(23)26)19-9-5-7-16-6-3-4-8-18(16)19/h3-9,14,17,28H,2,10,12-13,15H2,1H3/t17-/m0/s1
InChIKeyYVGMPGPZOVMDIQ-KRWDZBQOSA-N
XLogP4.07
TPSA86.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.50
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
CID 172577137
2-[4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
CID 170447033
2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
CID 154644528
2-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
CID 155211068
2-[(2S)-4-[7-(5-chloroisoquinolin-4-yl)-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
CID 155211319
2-[(2S)-4-[7-(1-benzothiophen-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
CID 170439019
2-[4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-methoxyquinazolin-4-yl]piperazin-2-yl]acetonitrile;1-methylpyrrolidine
CID 170793322
2-[(2S)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
CID 155211281
2-[(2S)-4-[8-chloro-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
CID 155211212
2-[(2S)-4-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)piperazin-2-yl]acetonitrile
CID 164922384
2-[(2S)-4-[8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-ylpyrido[4,3-d]pyrimidin-4-yl]-1-[(Z)-2-fluoro-3-pyridin-2-ylprop-2-enoyl]piperazin-2-yl]acetonitrile
CID 170449069
2-[(2S)-4-[7-(2-amino-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]piperazin-2-yl]acetonitrile
CID 175527254

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-(2-ethoxy-8-fluoro-7-naphthalen-1-ylpyrido[4,3-d]pyrimidin-4-yl)piperazin-2-yl]acetonitrile?
The IUPAC name of 2-[(2S)-4-(2-ethoxy-8-fluoro-7-naphthalen-1-ylpyrido[4,3-d]pyrimidin-4-yl)piperazin-2-yl]acetonitrile (CID 154643843) is 2-[(2S)-4-(2-ethoxy-8-fluoro-7-naphthalen-1-ylpyrido[4,3-d]pyrimidin-4-yl)piperazin-2-yl]acetonitrile.
What is the SMILES notation for 2-[(2S)-4-(2-ethoxy-8-fluoro-7-naphthalen-1-ylpyrido[4,3-d]pyrimidin-4-yl)piperazin-2-yl]acetonitrile?
The canonical SMILES for 2-[(2S)-4-(2-ethoxy-8-fluoro-7-naphthalen-1-ylpyrido[4,3-d]pyrimidin-4-yl)piperazin-2-yl]acetonitrile is CCOc1nc(N2CCN[C@@H](CC#N)C2)c2cnc(-c3cccc4ccccc34)c(F)c2n1.
What is the InChIKey of 2-[(2S)-4-(2-ethoxy-8-fluoro-7-naphthalen-1-ylpyrido[4,3-d]pyrimidin-4-yl)piperazin-2-yl]acetonitrile?
The InChIKey is YVGMPGPZOVMDIQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H23FN6O/c1-2-33-25-30-23-20(24(31-25)32-13-12-28-17(15-32)10-11-27)14-29-22(21(23)26)19-9-5-7-16-6-3-4-8-18(16)19/h3-9,14,17,28H,2,10,12-13,15H2,1H3/t17-/m0/s1.
What are the key properties of 2-[(2S)-4-(2-ethoxy-8-fluoro-7-naphthalen-1-ylpyrido[4,3-d]pyrimidin-4-yl)piperazin-2-yl]acetonitrile?
2-[(2S)-4-(2-ethoxy-8-fluoro-7-naphthalen-1-ylpyrido[4,3-d]pyrimidin-4-yl)piperazin-2-yl]acetonitrile has a molecular weight of 442.50 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-4-(2-ethoxy-8-fluoro-7-naphthalen-1-ylpyrido[4,3-d]pyrimidin-4-yl)piperazin-2-yl]acetonitrile is sourced from PubChem (CID 154643843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).